CID 3009354

Chembl79061

Structural Information

Molecular Formula
C33H40F3N5O
SMILES
C[C@H]1CN(CCN1[C@@H](CC2=CC=CC=C2)C3=CC=C(C=C3)C(F)(F)F)C4(CCN(CC4)C(=O)C5=C(N=CN=C5C)C)C
InChI
InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1
InChIKey
IOAZQBRQOPSGMR-IADCTJSHSA-N
Compound name
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

579.3185 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.32578 248.5
[M+Na]+ 602.30772 250.8
[M-H]- 578.31122 251.1
[M+NH4]+ 597.35232 245.4
[M+K]+ 618.28166 241.4
[M+H-H2O]+ 562.31576 228.9
[M+HCOO]- 624.31670 247.6
[M+CH3COO]- 638.33235 248.9
[M+Na-2H]- 600.29317 241.4
[M]+ 579.31795 238.0
[M]- 579.31905 238.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.